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Ho3Tc2Pb3

Alexandria ALEX

Alex-ID: agm009337121 · Space group: C2/m (#12)

Basic Information

Formula
Ho3Tc2Pb3
Alex-ID
agm009337121
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
206.04
ų
Cell a
9.1698
Å
Cell b
9.1698
Å
Cell c
5.3565
Å
α angle
80.38
°
β angle
80.38
°
γ angle
27.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Tc2Pb3
Ho
3.00 · 37.5%
Tc
2.00 · 25.0%
Pb
3.00 · 37.5%

Energy & Stability

Energy above hull
0.2134
eV/atom
Formation energy
-0.1503
eV/atom
Corrected total energy
-46.7949
eV
Raw total energy
-46.7949
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4894
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_13_spg12

Decomposition

Tc HoPb

Computed at

2024-06-01 22:29:20.785879

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009337121).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm009337121
data_agm009337121
_cell_length_a     9.16984
_cell_length_b     9.16984
_cell_length_c     5.35651
_cell_angle_alpha  80.38318
_cell_angle_beta   80.38318
_cell_angle_gamma  27.66982
_cell_volume       206.03924
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ho1 Ho 0.16611 0.16611 0.93236 1.00000
  Ho2 Ho 0.83389 0.83389 0.06764 1.00000
  Ho3 Ho 0.00000 0.00000 0.50000 1.00000
  Tc1 Tc 0.22699 0.22699 0.42609 1.00000
  Tc2 Tc 0.77301 0.77301 0.57391 1.00000
  Pb1 Pb 0.62522 0.62522 0.43010 1.00000
  Pb2 Pb 0.50000 0.50000 0.00000 1.00000
  Pb3 Pb 0.37478 0.37478 0.56990 1.00000
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